1-[3-(methoxymethyl)-8-methylazulen-5-yl]ethanone

C15H16O2 — CID 46844469

IUPAC1-[3-(methoxymethyl)-8-methylazulen-5-yl]ethanone
SMILESCOCc1ccc2c(C)ccc(C(C)=O)cc1-2
InChIInChI=1S/C15H16O2/c1-10-4-5-12(11(2)16)8-15-13(9-17-3)6-7-14(10)15/h4-8H,9H2,1-3H3
InChIKeyXMVSZAGPTIAGPO-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.45
Rot. Bonds3

About 1-[3-(methoxymethyl)-8-methylazulen-5-yl]ethanone

1-[3-(methoxymethyl)-8-methylazulen-5-yl]ethanone (PubChem CID 46844469) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)-8-methylazulen-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(methoxymethyl)-8-methylazulen-5-yl]ethanone
PubChem CID46844469
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name1-[3-(methoxymethyl)-8-methylazulen-5-yl]ethanone
SMILESCOCc1ccc2c(C)ccc(C(C)=O)cc1-2
InChIInChI=1S/C15H16O2/c1-10-4-5-12(11(2)16)8-15-13(9-17-3)6-7-14(10)15/h4-8H,9H2,1-3H3
InChIKeyXMVSZAGPTIAGPO-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)-8-methylazulen-5-yl]ethanone?
The IUPAC name of 1-[3-(methoxymethyl)-8-methylazulen-5-yl]ethanone (CID 46844469) is 1-[3-(methoxymethyl)-8-methylazulen-5-yl]ethanone.
What is the SMILES notation for 1-[3-(methoxymethyl)-8-methylazulen-5-yl]ethanone?
The canonical SMILES for 1-[3-(methoxymethyl)-8-methylazulen-5-yl]ethanone is COCc1ccc2c(C)ccc(C(C)=O)cc1-2.
What is the InChIKey of 1-[3-(methoxymethyl)-8-methylazulen-5-yl]ethanone?
The InChIKey is XMVSZAGPTIAGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-10-4-5-12(11(2)16)8-15-13(9-17-3)6-7-14(10)15/h4-8H,9H2,1-3H3.
What are the key properties of 1-[3-(methoxymethyl)-8-methylazulen-5-yl]ethanone?
1-[3-(methoxymethyl)-8-methylazulen-5-yl]ethanone has a molecular weight of 228.29 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)-8-methylazulen-5-yl]ethanone is sourced from PubChem (CID 46844469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).